MMsINC Database Search


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MMsINC code: MMs01550410

Type: Neutral
Formula: C₁₉H₁₇N₅O₂S

SMILES:

S(C(C(=O)NCc1occc1)C)c1ncnc2n(ncc12)-c1ccccc1

InChI:

InChI=1/C19H17N5O2S/c1-13(18(25)20-10-15-8-5-9-26-15)27-19-16-11-23-24(17(16)21-12-22-19)14-6-3-2-4-7-14/h2-9,11-13H,10H2,1H3,(H,20,25)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3847 kcal/mol

Physical Properties
Molecular Weight: 379.444 g/mol	logS: -6.40474	SlogP: 3.4719	Reactive groups: 0

Topological Properties
Globularity: 0.0307861	Sterimol/B1: 2.42965	Sterimol/B2: 3.55612	Sterimol/B3: 5.27138
Sterimol/B4: 5.80485	Sterimol/L: 21.2826

Surface and Volume Properties
Accessible surface: 655.895	Positive charged surface: 376.769	Negative charged surface: 273.09	Volume: 347.625
Hydrophobic surface: 494.183	Hydrophilic surface: 161.712

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.